Molecule card · MolClass #26300
26671658
26671658: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 26671658Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26300
- InChIKey
- SEORTYATEUXONQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc[n+](c1)C3C(C(C#N)=C(NC3(O)(c2ccccc2))[C-](C#N)C#N)c4cccs4
- Standard InChI
- InChI=1S/C25H19N5OS/c1-17-7-5-11-30(16-17)24-22(21-10-6-12-32-21)20(15-28)23(18(13-26)14-27)29-25(24,31)19-8-3-2-4-9-19/h2-12,16,22,24,29,31H,1H3
- Stored Murcko scaffold
- s1cccc1C2C=CNC(c3ccccc3)C2[n+]4ccccc4
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 135.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 437.518 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.953
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 26671658